Author:

Mark Tuckerman(New York University)

The methodology of ab initio molecular dynamics, wherein
finite-temperature dynamical trajectories
are generated using forces computed ``on the fly'' from
electronic structure calculations, has benefited
significantly from its combination with maximally localized
electronic orbitals. The latter exploit the
unitary invariance of the total energy to generate orbitals with
maximum spatial locality. These orbitals
resemble the classic textbook picture of molecular orbitals and,
hence, are useful tools for analyzing
electronic structure. In addition, maximally localized orbitals,
expanded in localized basis sets,
are a key component in linear scaling methods. In this talk, it
will be shown how techniques from
quantum field theory can be used to reformulate ab initio
molecular dynamics in such a way that maximally
localized orbitals are generated automatically and dynamically as
the calculation proceeds. As an application of the technique, it
will be shown how IR spectra can be decomposed to reveal
particular structures in aqueous solutions. A second application
will focus on the addition of organic molecules to the
Si(100)-2x1 surface.

*This work was supported by NSF CHE-0121375 and NSF CHE-0310107

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.P10.9